(4R)-1-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentan-1-one

• ChemBase ID: 224729
• Molecular Formular: C37H54N2O6
• Molecular Mass: 622.83446
• Monoisotopic Mass: 622.39818746
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)N1CCN(C(=O)C2Oc3c(OC2)cccc3)CC1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N1CCN(CC1)C(=O)C1COc2c(O1)cccc2)C)C)O)C
• InChI: InChI=1S/C37H54N2O6/c1-23(8-11-33(42)38-16-18-39(19-17-38)35(43)32-22-44-30-6-4-5-7-31(30)45-32)26-9-10-27-34-28(13-15-37(26,27)3)36(2)14-12-25(40)20-24(36)21-29(34)41/h4-7,23-29,32,34,40-41H,8-22H2,1-3H3/t23-,24+,25-,26-,27+,28+,29+,32?,34+,36+,37-/m1/s1
• InChIKey: WSTKGNAYSQFSDX-NFDOHBCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-1-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentan-1-one
• IUPAC Traditional name: (4R)-1-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentan-1-one

Database IDs

• PubChem SID: 164280639
• PubChem CID: 52994362

CALCULATED PROPERTIES

• Acid pKa: 12.670159
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.8273895
• LogD (pH = 7.4): 3.8273902
• Log P: 3.8273926
• Molar Refractivity: 171.4123 cm^3
• Polarizability: 68.06692 Å^3
• Polar Surface Area: 99.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds